GENERAL INFO

Title: 000158978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 5 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1007.32797938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3750 2.8256 -1.5857 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8025 -121.1475 -128.0211 19.8191 -6.9212 -2.0332

JOB |

Energies

Energy Value Units
SCF Done: -1007.32783642 Eh
Zero-point correction 0.367537 Eh
Thermal correction to Energy 0.388616 Eh
Thermal correction to Enthalpy 0.389560 Eh
Thermal correction to Gibbs Free Energy 0.314922 Eh
Sum of electronic and zero-point Energies -1006.960300 Eh
Sum of electronic and thermal Energies -1006.939220 Eh
Sum of electronic and thermal Enthalpies -1006.938276 Eh
Sum of electronic and thermal Free Energies -1007.012914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1205 -2.9668 1.5274 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1806 -117.8249 -128.0019 -19.4436 6.1617 -2.6130

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